5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C17H14N2O5S — CID 59994027

IUPAC5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1
InChIInChI=1S/C17H14N2O5S/c20-16-15(25-17(21)18-16)9-11-3-7-14(8-4-11)24-10-12-1-5-13(6-2-12)19(22)23/h1-8,15H,9-10H2,(H,18,20,21)
InChIKeyUIPPCFHESLARRD-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.07
Rot. Bonds6

About 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59994027) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID59994027
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1
InChIInChI=1S/C17H14N2O5S/c20-16-15(25-17(21)18-16)9-11-3-7-14(8-4-11)24-10-12-1-5-13(6-2-12)19(22)23/h1-8,15H,9-10H2,(H,18,20,21)
InChIKeyUIPPCFHESLARRD-UHFFFAOYSA-N
XLogP3.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
5-[[4-[(2-methyl-6-nitro-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15613931
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 98005992

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 59994027) is 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1.
What is the InChIKey of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UIPPCFHESLARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c20-16-15(25-17(21)18-16)9-11-3-7-14(8-4-11)24-10-12-1-5-13(6-2-12)19(22)23/h1-8,15H,9-10H2,(H,18,20,21).
What are the key properties of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 358.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59994027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).